2-[(2-ethoxyphenyl)methyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 385667
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12c([nH]c(n1)Cc1c(OCC)cccc1)CC(CNC2=O)(C)C
• Canonical SMILES: CCOc1ccccc1Cc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C18H23N3O2/c1-4-23-14-8-6-5-7-12(14)9-15-20-13-10-18(2,3)11-19-17(22)16(13)21-15/h5-8H,4,9-11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: LHYUBCYYGRZXAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethoxyphenyl)methyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[(2-ethoxyphenyl)methyl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(2-ethoxybenzyl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.554664
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4575932
• LogD (pH = 7.4): 2.4602818
• Log P: 2.4630082
• 摩尔折射率: 89.8021 cm^3
• 极化性: 34.176914 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.32
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4